Quantum chemistry studies on the hydration activity of Ca3Al2O6 and doped Ca3Al2O6

The valence bond character and hydration activity of the. AI6O18 rings and Ca0x polyhedra in the molecular structure of Ca3Al2O6, and of the Al6O18 rings of Ca8.5NaAl6O18 we studied by the SCC-DV-Xa method of quantum chemistfy. The calculated results show that the order of reactivity of polyhedral models in the structure of Ca3Al2O6 is Ca(4)09 > Ca(l)06 (or Ca(3)06) >AI(1)04 >AI(2)()4, and the hydration activity of the Al6O18 ring of Ca3Al2O6, will decrease if the central hole in the Al6O18 ring is occupied by a Ca atom. The high reactivity of Ca3Al2O6, with water is due to the reactivity of Ca0x polyhedra and the deficiency of holes in the structure. One of the reasons for the decrease of the hydration activity of doped Ca3Al2O6 is due to sodium ions entering its lattice and leading to a decline of the reactivity of the Al6018 ring.